N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-6-[6-[4-[4-[(2,6-dioxopiperidin-3-yl)-methylcarbamoyl]-3-formylphenyl]piperazin-1-yl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]pyridine-3-carboxamide

C48H57ClN8O6 — CID 142327322

About N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-6-[6-[4-[4-[(2,6-dioxopiperidin-3-yl)-methylcarbamoyl]-3-formylphenyl]piperazin-1-yl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]pyridine-3-carboxamide

N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-6-[6-[4-[4-[(2,6-dioxopiperidin-3-yl)-methylcarbamoyl]-3-formylphenyl]piperazin-1-yl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]pyridine-3-carboxamide (PubChem CID 142327322) has the molecular formula C48H57ClN8O6 and a molecular weight of 877.49 g/mol. Its IUPAC name is N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-6-[6-[4-[4-[(2,6-dioxopiperidin-3-yl)-methylcarbamoyl]-3-formylphenyl]piperazin-1-yl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]pyridine-3-carboxamide.

Molecular Properties

• Compound Name: N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-6-[6-[4-[4-[(2,6-dioxopiperidin-3-yl)-methylcarbamoyl]-3-formylphenyl]piperazin-1-yl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]pyridine-3-carboxamide
• PubChem CID: 142327322
• Molecular Formula: C48H57ClN8O6
• Molecular Weight: 877.49 g/mol
• Exact Mass: 876.41
• IUPAC Name: N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-6-[6-[4-[4-[(2,6-dioxopiperidin-3-yl)-methylcarbamoyl]-3-formylphenyl]piperazin-1-yl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]pyridine-3-carboxamide
• SMILES: CN(C(=O)c1ccc(N2CCN(C3CCC4CN(c5ccc(C(=O)NC6C(C)(C)C(Oc7ccc(C#N)c(Cl)c7)C6(C)C)cn5)CCC4C3)CC2)cc1C=O)C1CCC(=O)NC1=O
• InChI: InChI=1S/C48H57ClN8O6/c1-47(2)45(48(3,4)46(47)63-36-11-7-30(25-50)38(49)24-36)53-42(60)31-8-14-40(51-26-31)57-17-16-29-22-34(9-6-32(29)27-57)55-18-20-56(21-19-55)35-10-12-37(33(23-35)28-58)44(62)54(5)39-13-15-41(59)52-43(39)61/h7-8,10-12,14,23-24,26,28-29,32,34,39,45-46H,6,9,13,15-22,27H2,1-5H3,(H,53,60)(H,52,59,61)
• InChIKey: HYVQUWLIBNNHBN-UHFFFAOYSA-N
• XLogP: 5.73
• TPSA: 168.28 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	877.49
LogP ≤ 5	5.73
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-6-[6-[4-[4-[(2,6-dioxopiperidin-3-yl)-methylcarbamoyl]-3-formylphenyl]piperazin-1-yl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]pyridine-3-carboxamide?

The IUPAC name of N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-6-[6-[4-[4-[(2,6-dioxopiperidin-3-yl)-methylcarbamoyl]-3-formylphenyl]piperazin-1-yl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]pyridine-3-carboxamide (CID 142327322) is N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-6-[6-[4-[4-[(2,6-dioxopiperidin-3-yl)-methylcarbamoyl]-3-formylphenyl]piperazin-1-yl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]pyridine-3-carboxamide.

What is the SMILES notation for N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-6-[6-[4-[4-[(2,6-dioxopiperidin-3-yl)-methylcarbamoyl]-3-formylphenyl]piperazin-1-yl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]pyridine-3-carboxamide?

The canonical SMILES for N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-6-[6-[4-[4-[(2,6-dioxopiperidin-3-yl)-methylcarbamoyl]-3-formylphenyl]piperazin-1-yl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]pyridine-3-carboxamide is CN(C(=O)c1ccc(N2CCN(C3CCC4CN(c5ccc(C(=O)NC6C(C)(C)C(Oc7ccc(C#N)c(Cl)c7)C6(C)C)cn5)CCC4C3)CC2)cc1C=O)C1CCC(=O)NC1=O.

What is the InChIKey of N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-6-[6-[4-[4-[(2,6-dioxopiperidin-3-yl)-methylcarbamoyl]-3-formylphenyl]piperazin-1-yl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]pyridine-3-carboxamide?

The InChIKey is HYVQUWLIBNNHBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H57ClN8O6/c1-47(2)45(48(3,4)46(47)63-36-11-7-30(25-50)38(49)24-36)53-42(60)31-8-14-40(51-26-31)57-17-16-29-22-34(9-6-32(29)27-57)55-18-20-56(21-19-55)35-10-12-37(33(23-35)28-58)44(62)54(5)39-13-15-41(59)52-43(39)61/h7-8,10-12,14,23-24,26,28-29,32,34,39,45-46H,6,9,13,15-22,27H2,1-5H3,(H,53,60)(H,52,59,61).

What are the key properties of N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-6-[6-[4-[4-[(2,6-dioxopiperidin-3-yl)-methylcarbamoyl]-3-formylphenyl]piperazin-1-yl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]pyridine-3-carboxamide?

N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-6-[6-[4-[4-[(2,6-dioxopiperidin-3-yl)-methylcarbamoyl]-3-formylphenyl]piperazin-1-yl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]pyridine-3-carboxamide has a molecular weight of 877.49 g/mol, XLogP of 5.73, 10 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-6-[6-[4-[4-[(2,6-dioxopiperidin-3-yl)-methylcarbamoyl]-3-formylphenyl]piperazin-1-yl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]pyridine-3-carboxamide is sourced from PubChem (CID 142327322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).